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BioLiP

PDB CCD ID: 829
Number of entries in BioLiP: 6
Chemical formula: C15 H17 N5 O5
InChI: InChI=1S/C15H17N5O5/c16-10-3-6-20(15(24)19-10)14-12(22)11(21)9(25-14)7-18-13(23)8-1-4-17-5-2-8/h1-6,9,11-12,14,21-22H,7H2,(H,18,23)(H2,16,19,24)/t9-,11-,12-,14-/m1/s1
InChIKey: XQXWUTWGJVGDNS-XIDUGBJDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352NC1=NC(=O)N(C=C1)[CH]2O[CH](CNC(=O)c3ccncc3)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.0c1cnccc1C(=O)NCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O
CACTVS 3.352NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)c3ccncc3)[C@@H](O)[C@H]2O
ACDLabs 11.02O=C1N=C(N)C=CN1C2OC(C(O)C2O)CNC(=O)c3ccncc3
OpenEye OEToolkits 1.7.0c1cnccc1C(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O
Name:5'-deoxy-5'-[(pyridin-4-ylcarbonyl)amino]cytidine
ChEMBL: CHEMBL1230597
ZINC: ZINC000058632617
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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